Theoretical Analysis of the Retro-Diels-Alder Reactivity of Oxanorbornadiene Thiol and Amine Adducts

Org Lett. 2017 Sep 1;19(17):4504-4507. doi: 10.1021/acs.orglett.7b02064. Epub 2017 Aug 17.

Abstract

Additions of amines or thiols to 7-oxanorbornadienes promote retro-[4 + 2] reactions to yield furans. Substitution at the bridgehead position also greatly influences the stability of the oxanorbornene adducts. Activation and reaction energies were computed with the M06-2X density functional, the origins of amine and thiol promoted fragmentation, and how substituent effects control fragmentation rates and reaction energetics are reported.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.